Skip to content

GitLab

Commit bc85b9f0 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Extened Free energy plugin to allow cutoffs; cleaned up code and added tests

parent d4441c15
Expand all Show whitespace changes
Inline Side-by-side
Showing with 126 additions and 45 deletions
plugins/freeEnergy/platforms/reference/src/SimTKReference/ReferenceFreeEnergyLJCoulombSoftcoreIxn.h
View file @ bc85b9f0
...@@ -67,7 +67,7 @@ class ReferenceFreeEnergyLJCoulombSoftcoreIxn : public ReferencePairIxn { ...@@ -67,7 +67,7 @@ class ReferenceFreeEnergyLJCoulombSoftcoreIxn : public ReferencePairIxn {
void calculateOneIxn( int atom1, int atom2, std::vector<OpenMM::RealVec>& atomCoordinates, void calculateOneIxn( int atom1, int atom2, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM** atomParameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy ) const; RealOpenMM* totalEnergy, std::vector<RealOpenMM>& de ) const;
public: public:
...@@ -166,7 +166,7 @@ private: ...@@ -166,7 +166,7 @@ private:
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateOneLJIxn( RealOpenMM inverseR, RealOpenMM sig, RealOpenMM eps, void calculateOneLJIxn( RealOpenMM inverseR, RealOpenMM sig, RealOpenMM eps,
RealOpenMM* dEdR, RealOpenMM* energy ) const; RealOpenMM* dEdR, RealOpenMM* energy) const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment